11132282 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 25 25 26 27 27 27 2 13 37 3 4 6 5 7 28 8 29 30 8 31 32 9 10 9 33 34 35 36 11 12 38 39 14 15 16 40 41 17 18 19 42 43 20 44 21 45 46 22 47 23 48 24 49 50 25 51 52 53 54 55 26 56 26 57 58 59 60 27 61 62 63 64 65 66 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 4 3 6 2 1 3 2 7 5 28 2 1 11 9 14 15 44 20 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 -2.5832 -1.5291 -1.8077 -1.4765 -1.6158 -0.2263 -0.8153 -2.0937 0.1605 0.455 1.3339 1.8402 -2.9753 2.0217 1.7636 2.5372 -2.3648 -3.9816 2.5259 2.9726 3.9317 -2.7607 -4.3773 3.2363 4.1862 -3.7668 5.4089 -2.8302 -0.4424 -2.012 -2.189 -0.5611 -0.3694 -1.3242 -3.1879 -1.7724 -2.6043 -0.1463 0.4979 2.4864 1.7463 2.8798 1.344 1.1816 1.9435 2.6136 -1.5956 -4.497 1.7073 3.224 3.1977 2.7414 4.5621 4.4103 3.8916 -2.2889 -5.1667 4.0988 2.5602 3.5954 3.9643 4.4185 -4.077 6.264 5.6805 5.2241 0.4568 1.2942 1.619 2.649 3.1334 0.5352 0.7994 3.6425 0.2838 0.1516 -0.4087 0.7853 -0.7391 0.1671 -1.5148 0.3571 -1.9325 -0.751 1.5922 -2.3566 0.9539 -3.1378 -1.9564 2.1458 -1.8796 -3.1497 -2.7401 1.4217 2.9525 2.6544 3.5596 3.3955 1.4148 -0.0454 3.6056 4.6695 0.423 0.5024 -0.9322 0.5272 1.8788 -0.445 0.1392 -1.9203 0.6714 -0.7359 -1.9483 0.1605 2.2711 1.5988 -2.3663 -3.3972 0.6274 0.6371 2.0478 -4.0676 -1.9671 1.527 2.1849 3.1609 -1.9098 -0.8377 -4.0885 -2.383 -2.7038 -3.7841 -1.1527 -0.6208 0.8649 -1.3469 0.9806 -0.5876 1.6912 -0.3686 0.6745 -1.8615 1.1176 -1.9767 -0.5769 2.3423 0.4641 -3.2685 -0.9628 0.3891 2.0997 0.7669 -3.3736 -0.383 0.9689 3.3251 -0.0334 0.5829 0.2452 1.1935 -1.5505 -2.3024 1.8096 1.1288 2.4768 2.1707 -0.427 -0.5639 -2.17 -2.7107 -1.991 -1.1347 -1.966 2.6375 3.2044 -0.3571 -4.1346 -3.3053 -1.7287 0.6787 1.8394 1.2534 1.838 0.5058 -2.5401 -4.3054 -3.3665 -0.6873 1.7149 3.5925 4.1851 3.1287 -1.1071 0.2183 1.0323 -0.3372 1.305 -0.0274 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A9DD7A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.2266 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.924 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 18411409601125511648 12035759 4 18042708228310900382 12553582 1 18191308389257954239 12633257 1 17203327831736564307 12788726 201 18266203706410220247 13583140 156 18058710447922428400 14223421 5 18199163200866974120 15664445 248 18122353642207471101 17349148 13 17385726949876638804 1813 80 17531791537345137475 21033648 29 17613695043399240608 23419403 2 17202783577923326157 23557571 272 18189876730106855825 23559900 14 18336813226369952384 2818148 4 18336565840327507256 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 550.67 8.04 4.05 3.01 3.43 0.02 -0.92 -6.74 0.25 -2.04 0.81 4.51 2.05 0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1140.537 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 317.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 7 64 24 65 18 35 60 37 62 15 61 11 38 71 45 27 30 47 41 31 5 20 10 40 25 49 34 56 50 14 32 29 63 53 69 42 68 8 22 46 52 6 70 13 39 44 51 66 43 57 12 28 59 23 33 19 17 21 4 16 3 9 26 48 2 67 36 55 58 72 54 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.87 10 0.14 11 -0.14 13 0.1 14 0.14 15 -0.29 17 -0.15 18 -0.15 2 0.51 20 0.14 22 -0.15 23 -0.15 26 -0.15 37 0.4 44 0.15 47 0.15 48 0.15 56 0.15 57 0.15 6 -0.28 63 0.15 7 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 cation 1 1 donor 1 21 hydrophobe 1 24 hydrophobe 1 27 hydrophobe 5 2 3 4 5 8 rings 5 2 3 6 7 9 rings 6 13 17 18 22 23 26 rings 27 2 2 0 1 1 0 0 1 1